Materials Data on CuH5C3NO4 by Materials Project

Abstract

CuC3NH5O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC3NH5O4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Cu–N bond length is 2.04 Å. There are a spread of Cu–O bond distances ranging from 1.98–2.75 Å. In the second Cu2+ site, Cu2+ is bonded to one N3- and four O2- atoms to form distorted CuNO4 square pyramids that share a cornercorner with one CH3N tetrahedra. The Cu–N bond length is 2.03 Å. There are a spread of Cu–O bond distances ranging from 1.97–2.32 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the sixth C+1.33+ site, C+1.33+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CuNO4 square pyramid. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu2+, one C+1.33+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu2+, one C+1.33+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one C+1.33+ atom.